3-(2-bromoethyl)pyridine

• ChemBase ID: 797218
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: n1cc(ccc1)CCBr
• Canonical SMILES: BrCCc1cccnc1
• InChI: InChI=1S/C7H8BrN/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4H2
• InChIKey: CKOBWUTTZOFETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)pyridine
• IUPAC Traditional name: 3-(2-bromoethyl)pyridine
• Synonyms: 3-(2-BroMoethyl)pyridine

Database IDs

• CAS Number: 120277-73-8

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.8119318
• Log P: 1.8169719
• Molar Refractivity: 41.5065 cm^3
• Polarizability: 15.732377 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5524772

PROPERTIES

Product Information

• Purity: 97%